Gaussian 09 GINC-KIMIK2031 CBGUSER 000188138 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.08319999999998 0 1 AuxInfo=1/0/N:10,8,12,7,5,11,6,9,4,3,1,2/CRV:1.3,4.3,6.3,8.3,9.1,10.1/rA:22OOO1O1CCC3CC3C3C3CHHHHHHHHHH/rB:;;;s1;s2s5;s6;s5;s1s3s7;s7;s2s4;s11;s6;s5;s8;s8;s8;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6059.inp" -scrdir="/scratch/" chk=000188138.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000188138 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 8 10 10 11 12 12 12 5 9 6 11 9 11 6 8 14 7 13 9 10 15 16 17 18 19 12 20 21 22 1.4686 1.395 1.4585 1.3844 1.1994 1.2072 1.5549 1.5124 1.1136 1.5057 1.1096 1.4943 1.3294 1.0964 1.0982 1.102 1.0903 1.087 1.4859 1.1031 1.1022 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 6 1 1 1 6 6 8 2 2 2 5 5 7 6 6 9 5 5 5 15 15 16 1 1 3 7 7 18 2 2 4 11 11 11 20 20 21 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 9 11 6 8 14 8 14 14 5 7 13 7 13 13 9 10 10 15 16 17 16 17 17 3 7 7 18 19 19 4 12 12 20 21 22 21 22 22 111.757 118.4178 106.0626 107.1807 104.2182 113.6274 111.6037 113.3129 103.1654 111.2326 108.488 105.0814 114.9177 113.4937 107.854 127.2657 124.8788 111.9362 112.4178 110.3686 108.2108 107.6351 105.9839 118.8965 109.1323 131.9711 122.5542 122.8633 114.5821 121.4995 108.61 129.8903 111.6032 111.7019 111.0113 106.3022 108.0262 107.9754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 9 9 9 5 5 11 11 11 6 6 1 1 1 8 8 8 14 14 14 1 1 1 6 6 6 14 14 14 2 2 5 5 13 13 6 6 10 10 6 6 9 9 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 11 5 5 5 9 9 6 6 6 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 6 8 14 3 7 5 7 13 4 12 2 7 13 2 7 13 2 7 13 15 16 17 15 16 17 15 16 17 9 10 9 10 9 10 1 3 1 3 18 19 18 19 20 21 22 20 21 22 -2.5408 119.1659 -120.4585 -179.4358 0.6535 -166.0204 81.7973 -43.714 0.0713 179.9146 -113.2898 3.3404 128.8213 129.2283 -114.1415 11.3394 -0.4022 116.2279 -118.2911 172.8464 -65.1084 52.9848 -70.3224 51.7228 169.816 58.4417 -179.5131 -61.4198 107.952 -72.4807 -3.0109 176.5564 -129.3755 50.1918 1.5917 -178.3031 -177.9885 2.1167 0.5221 -179.7231 -179.98 -0.2251 57.5063 -61.3453 178.0792 -122.6679 118.4805 -2.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 118 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4051 LenP2D= 14234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.82D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00342 0.00796 0.00996 0.01035 0.01489 0.02452 0.02977 0.03262 0.03701 0.04024 0.04437 0.05055 0.05337 0.05680 0.05828 0.07188 0.07415 0.07575 0.07586 0.07873 0.13091 0.14067 0.15842 0.15942 0.16001 0.16013 0.16038 0.16088 0.16343 0.16677 0.18782 0.23872 0.24216 0.24858 0.25080 0.26200 0.26347 0.28864 0.30798 0.31321 0.32335 0.32679 0.33144 0.33366 0.33448 0.33475 0.33600 0.33885 0.34080 0.34144 0.34879 0.35205 0.35409 0.36758 0.44029 0.48334 0.59864 0.91998 1.03535 RFO step: Lambda=-2.84606532D-07. 1 2 3 0.00240729 0.00000547 0.00000000 0.00000535 0.00000139 0.00000139 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.84486 2.67808 2.84360 2.65530 2.34821 2.36509 2.92470 2.89310 2.08167 2.85882 2.08232 2.83870 2.56135 2.08883 2.08762 2.08329 2.06843 2.07265 2.85560 2.08555 2.08583 2.07708 1.92308 2.02215 1.83930 1.89827 1.84533 1.98591 1.93033 1.95519 1.85400 1.93738 1.88535 1.81211 1.98839 1.98271 1.89110 2.23991 2.15218 1.92496 1.94198 1.91931 1.89538 1.89296 1.88812 2.13799 1.88754 2.25765 2.12012 2.08912 2.07385 2.14326 1.92510 2.21481 1.91995 1.92428 1.91433 1.87153 1.91799 1.91538 -0.29012 1.84545 -2.33509 -3.04337 0.10260 -2.82551 1.49888 -0.68563 0.01128 -3.13436 -1.69255 0.35181 2.51731 2.51253 -1.72630 0.43920 0.29391 2.33827 -1.77941 3.03536 -1.14326 0.94844 -1.20365 0.90092 2.99262 1.00198 3.10654 -1.08494 1.68486 -1.45691 -0.30044 2.84097 -2.46963 0.67179 0.13266 -3.00416 -3.00877 0.13760 0.00469 3.13140 -3.13711 -0.01039 1.02731 -1.03318 3.13890 -2.11853 2.10416 -0.00695 -0.00007 0.00005 -0.00015 0.00014 -0.00004 -0.00009 0.00003 0.00000 0.00003 0.00000 0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00007 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00004 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00002 0.00003 0.00001 0.00005 0.00006 0.00003 -0.00007 0.00026 -0.00013 0.00031 0.00011 0.00011 0.00009 0.00007 0.00000 -0.00002 -0.00004 0.00005 -0.00001 0.00000 0.00004 0.00001 0.00003 0.00005 0.00006 0.00000 0.00001 -0.00001 -0.00023 -0.00026 0.00012 0.00004 0.00010 -0.00005 -0.00020 0.00002 0.00017 0.00026 0.00018 -0.00019 -0.00026 -0.00014 -0.00005 -0.00003 0.00007 -0.00015 -0.00001 -0.00004 0.00006 0.00006 0.00010 0.00008 0.00004 -0.00010 0.00010 0.00010 -0.00020 -0.00006 -0.00001 0.00009 -0.00023 -0.00007 0.00000 0.00012 0.00011 0.00008 -0.00033 -0.00029 -0.00020 0.00063 -0.00023 -0.00161 -0.00160 -0.00173 0.00032 -0.00052 0.00048 0.00075 0.00029 0.00037 0.00065 0.00019 0.00056 0.00084 0.00038 -0.00160 -0.00163 -0.00154 -0.00145 -0.00148 -0.00139 -0.00175 -0.00178 -0.00170 -0.00065 -0.00063 -0.00086 -0.00083 -0.00032 -0.00030 0.00071 -0.00023 0.00069 -0.00025 0.00004 0.00002 0.00007 0.00005 0.00163 0.00166 0.00162 0.00074 0.00078 0.00073 -0.00038 0.00020 -0.00076 0.00046 -0.00008 -0.00017 0.00025 0.00003 0.00009 0.00003 0.00008 -0.00018 -0.00007 -0.00002 -0.00005 -0.00004 -0.00004 -0.00004 -0.00010 0.00002 -0.00008 -0.00003 0.00013 0.00016 0.00016 0.00015 0.00021 -0.00008 -0.00018 -0.00021 0.00002 0.00040 -0.00001 0.00008 -0.00034 -0.00013 0.00017 0.00010 -0.00027 -0.00003 0.00014 -0.00023 0.00000 0.00003 0.00008 -0.00018 0.00001 0.00017 0.00000 0.00003 -0.00002 -0.00011 -0.00016 0.00027 -0.00024 0.00008 -0.00002 0.00000 -0.00012 0.00030 0.00082 0.00091 0.00085 -0.00060 0.00005 0.00080 0.00050 0.00041 0.00015 0.00057 -0.00182 -0.00132 -0.00163 -0.00207 -0.00158 -0.00188 -0.00157 -0.00108 -0.00138 -0.00294 -0.00287 -0.00282 -0.00268 -0.00261 -0.00256 -0.00317 -0.00310 -0.00305 0.00163 0.00093 0.00139 0.00069 0.00183 0.00113 -0.00090 -0.00019 -0.00025 0.00046 0.00030 0.00109 -0.00050 0.00030 0.00463 0.00472 0.00432 0.00506 0.00515 0.00475 -0.00045 0.00046 -0.00089 0.00077 0.00003 -0.00005 0.00034 0.00010 0.00009 0.00001 0.00005 -0.00013 -0.00008 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00004 0.00001 -0.00007 -0.00004 -0.00010 -0.00009 0.00028 0.00020 0.00030 -0.00012 -0.00038 -0.00020 0.00019 0.00065 0.00017 -0.00011 -0.00060 -0.00027 0.00012 0.00008 -0.00020 -0.00018 0.00013 -0.00027 0.00006 0.00009 0.00018 -0.00011 0.00005 0.00006 0.00010 0.00013 -0.00022 -0.00018 -0.00018 0.00036 -0.00047 0.00000 -0.00003 0.00013 0.00000 0.00038 0.00049 0.00061 0.00065 0.00003 -0.00018 -0.00081 -0.00109 -0.00132 0.00047 0.00005 -0.00134 -0.00057 -0.00133 -0.00170 -0.00093 -0.00169 -0.00101 -0.00024 -0.00101 -0.00454 -0.00450 -0.00436 -0.00413 -0.00409 -0.00396 -0.00492 -0.00488 -0.00475 0.00098 0.00030 0.00053 -0.00014 0.00151 0.00083 -0.00019 -0.00042 0.00044 0.00021 0.00034 0.00111 -0.00043 0.00035 0.00625 0.00638 0.00593 0.00580 0.00593 0.00548 2.84441 2.67854 2.84271 2.65607 2.34824 2.36503 2.92505 2.89319 2.08176 2.85883 2.08237 2.83856 2.56127 2.08881 2.08760 2.08326 2.06841 2.07266 2.85556 2.08556 2.08575 2.07704 1.92298 2.02205 1.83958 1.89847 1.84564 1.98579 1.92995 1.95499 1.85418 1.93803 1.88553 1.81200 1.98779 1.98245 1.89122 2.23998 2.15198 1.92478 1.94212 1.91904 1.89543 1.89305 1.88830 2.13788 1.88758 2.25771 2.12022 2.08925 2.07363 2.14308 1.92492 2.21517 1.91948 1.92429 1.91430 1.87166 1.91799 1.91576 -0.28963 1.84606 -2.33444 -3.04335 0.10242 -2.82632 1.49778 -0.68694 0.01175 -3.13431 -1.69389 0.35124 2.51598 2.51083 -1.72723 0.43751 0.29290 2.33803 -1.78042 3.03082 -1.14776 0.94408 -1.20778 0.89682 2.98866 0.99706 3.10166 -1.08969 1.68584 -1.45661 -0.29991 2.84083 -2.46812 0.67262 0.13246 -3.00458 -3.00833 0.13781 0.00503 3.13252 -3.13753 -0.01004 1.03356 -1.02679 -3.13835 -2.11273 2.11010 -0.00147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000030 0.009416 0.002407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.134643e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 8 10 10 11 12 12 12 5 9 6 11 9 11 6 8 14 7 13 9 10 15 16 17 18 19 12 20 21 22 1.5054 1.4172 1.5048 1.4051 1.2426 1.2516 1.5477 1.531 1.1016 1.5128 1.1019 1.5022 1.3554 1.1054 1.1047 1.1024 1.0946 1.0968 1.5111 1.1036 1.1038 1.0991 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 6 1 1 1 6 6 8 2 2 2 5 5 7 6 6 9 5 5 5 15 15 16 1 1 3 7 7 18 2 2 4 11 11 11 20 20 21 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 9 11 6 8 14 8 14 14 5 7 13 7 13 13 9 10 10 15 16 17 16 17 17 3 7 7 18 19 19 4 12 12 20 21 22 21 22 22 110.1842 115.8605 105.384 108.7628 105.7297 113.7843 110.5999 112.0239 106.2262 111.0036 108.0227 103.8261 113.9261 113.601 108.352 128.3371 123.3109 110.2921 111.2674 109.9686 108.5971 108.4584 108.1811 122.4978 108.148 129.3537 121.4741 119.6976 118.8229 122.8 110.3001 126.8995 110.0049 110.2532 109.6831 107.231 109.8927 109.7433 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 9 9 9 5 5 11 11 11 6 6 1 1 1 8 8 8 14 14 14 1 1 1 6 6 6 14 14 14 2 2 5 5 13 13 6 6 10 10 6 6 9 9 2 2 2 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 5 5 5 9 9 6 6 6 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 6 8 14 3 7 5 7 13 4 12 2 7 13 2 7 13 2 7 13 15 16 17 15 16 17 15 16 17 9 10 9 10 9 10 1 3 1 3 18 19 18 19 20 21 22 20 21 -16.6227 105.7365 -133.791 -174.3725 5.8785 -161.8898 85.8794 -39.2835 0.6462 -179.5857 -96.9759 20.1571 144.2313 143.9571 -98.9099 25.1643 16.84 133.9731 -101.9528 173.9134 -65.5039 54.3418 -68.964 51.6186 171.4644 57.409 177.9916 -62.1626 96.5353 -83.475 -17.2142 162.7755 -141.4992 38.4905 7.6006 -172.1256 -172.3897 7.8841 0.2688 179.4163 -179.7429 -0.5954 58.8607 -59.1967 -180.1543 -121.383 120.5596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:10,8,12,7,5,11,6,9,4,3,1,2/CRV:1.3,4.3,6.3,8.3,9.1,10.1/rA:22OOO1O1CCC3CC3C3C3CHHHHHHHHHH/rB:;;;s1;s2s5;s6;s5;s1s3s7;s7;s2s4;s11;s6;s5;s8;s8;s8;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.294387 0.000000 2.236425 4.461301 0.000000 5.047955 2.262822 5.642646 0.000000 1.468583 2.361747 3.488913 4.188005 0.000000 2.416220 1.458452 3.607089 2.721080 1.554910 0.000000 2.354875 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0.00048 0.00001 0.00037 -0.00002 0.00003 0.00009 0.00014 0.00007 0.00333 0.00006 -0.01093 0.00218 -0.01373 0.00635 -0.00151 -0.00011 0.00484 -0.00886 -0.00769 -0.01914 -0.02346 0.01824 -0.01795 -0.01676 -0.00176 -0.00070 -0.01475 0.01755 -0.01675 0.02086 0.16831 0.00081 0.01759 -0.09937 -0.00406 -0.05827 0.00644 -0.00204 0.01797 -0.03505 -0.00056 0.00848 0.00483 0.03849 -0.00543 0.17814 0.18958 0.37861 -0.44370 0.48115 -0.11284 -0.17372 -0.44911 0.09269 -0.84607 0.13954 0.44708 1.61003 -0.18600 0.15468 -0.53504 -0.26487 -0.26851 0.61119 -0.30339 0.08236 0.11485 -0.37701 0.43993 0.60372 0.62242 0.18854 -0.00324 -0.27154 0.13669 -0.29757 0.02384 0.31692 0.04774 -0.34525 0.18426 0.00612 0.12111 -0.19587 -0.08673 0.03279 0.16571 0.13192 0.25129 -0.46044 0.09216 0.32903 0.02802 -0.57633 -0.15999 -0.09076 -0.14344 -0.13090 0.22931 0.10238 -0.34538 -1.21050 -0.53376 -0.24915 0.89742 -0.37657 -0.12141 -0.22778 -0.60195 -0.36959 -0.14453 -0.51836 1.71538 -1.12352 0.12240 -0.13068 -0.00122 -0.11112 -0.31363 0.42740 0.16438 -0.22205 -0.22468 0.08941 -0.03185 0.07006 -0.03054 -0.06661 -0.00804 0.01167 -0.10555 -0.05164 -0.03897 0.00033 -0.00282 -0.02929 0.02550 0.00007 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13241 0.85922 0.95596 0.88842 1.09079 1.10189 1.22973 0.26738 0.27006 0.41687 1.13237 0.85928 0.94983 0.88774 1.05373 1.18455 1.20158 0.22546 0.37826 0.38074 1.13246 0.85920 0.97771 0.82397 1.08492 1.20349 1.12032 0.22110 0.37879 0.36937 1.13244 0.85923 0.97223 0.84067 1.23947 1.09817 1.07789 0.41305 0.38004 0.20901 1.17445 0.81400 0.74975 0.57263 0.74055 0.88832 0.92308 0.04778 0.01833 0.15857 1.17438 0.81395 0.74308 0.64289 0.79105 0.88453 0.90310 0.03242 0.06047 0.16341 1.17435 0.81403 0.76114 0.33102 0.86403 0.90322 0.85171 -0.10465 -0.01949 0.07856 1.17419 0.81432 0.72807 0.67704 0.93362 0.88254 0.92060 0.22272 0.14738 0.20822 1.17454 0.81389 0.80571 0.21586 0.89416 0.79516 0.80503 0.08917 0.13962 0.16613 1.17442 0.81408 0.75787 0.66787 0.93849 0.89063 0.79139 0.27385 0.15105 0.19704 1.17459 0.81402 0.81518 0.18483 0.83145 0.75652 0.88330 0.06444 0.11354 0.05697 1.17413 0.81432 0.72579 0.71476 0.90586 0.94007 0.91634 0.17976 0.21211 0.18898 0.50774 0.20689 0.50882 0.22528 0.51073 0.26769 0.51085 0.25914 0.50823 0.24048 0.50874 0.21860 0.51195 0.23127 0.50200 0.23897 0.50257 0.24270 0.50436 0.25091 4.4740 -1.0402 0.5629 4.6277 -80.6021 -63.3623 -72.4486 1.4754 -10.9487 -2.0307 -8.4644 8.7753 -0.3109 1.4754 -10.9487 -2.0307 89.6237 -15.9062 -39.5359 4.2590 -5.6238 -11.5321 -1.8624 -6.0746 -9.0721 -10.1691 -1657.7720 -827.6728 -347.1964 -104.7550 -114.5145 -157.2459 -53.6601 -52.2972 -73.6636 -397.5181 -343.2349 -193.6227 -38.7769 -32.5367 -69.0066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:10,8,12,7,5,11,6,9,4,3,1,2/CRV:1.3,4.3,6.3,8.3,9.1,10.1/rA:22OOO1O1CCC3CC3C3C3CHHHHHHHHHH/rB:;;;s1;s2s5;s6;s5;s1s3s7;s7;s2s4;s11;s6;s5;s8;s8;s8;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.210760 0.000000 2.333400 4.387683 0.000000 5.076332 2.333673 5.685722 0.000000 1.505433 2.441554 3.581111 4.223783 0.000000 2.428553 1.504766 3.656706 2.756085 1.547687 0.000000 2.364545 2.486931 2.483525 3.321920 2.408949 1.512822 0.000000 2.468365 3.742822 4.392299 5.079497 1.530960 2.578826 3.337956 0.000000 1.417179 3.292185 1.242617 4.705383 2.397287 2.444623 1.502173 3.331811 0.000000 3.653167 3.336647 3.042735 3.285244 3.722639 2.582547 1.355408 4.476630 2.515946 0.000000 4.528777 1.405124 5.361937 1.251551 3.725848 2.466415 3.226722 4.846681 4.354545 3.574433 0.000000 5.503122 2.393984 6.332321 2.474047 4.802264 3.790283 4.508507 6.039585 5.424667 4.854809 1.511118 0.000000 3.350344 2.122398 4.525603 2.451460 2.234471 1.101919 2.199472 2.691733 3.346030 2.877484 2.586566 4.031121 0.000000 2.092592 2.418352 4.295595 4.496701 1.101572 2.192827 3.255740 2.195934 3.178633 4.567674 3.750047 4.535954 2.860528 0.000000 3.434920 3.898388 5.394205 4.983166 2.177026 2.910393 3.982981 1.105361 4.264522 5.028889 4.822494 5.980535 2.675288 2.528615 0.000000 2.776926 4.197728 4.170015 5.172901 2.188875 2.790586 3.148760 1.104720 3.228659 4.066582 5.167187 6.504878 2.748966 3.114773 1.794738 0.000000 2.665252 4.557005 4.666352 6.112687 2.170706 3.520062 4.146390 1.102432 3.771460 5.340261 5.769105 6.854587 3.770509 2.552076 1.791321 1.787672 0.000000 4.500365 3.462642 4.133030 2.648507 4.258657 2.876439 2.141121 4.928839 3.516247 1.094565 3.288126 4.599603 2.816491 5.039364 5.269835 4.522913 5.905580 0.000000 4.086482 4.276106 2.791319 4.285702 4.489163 3.553347 2.124406 5.206068 2.740537 1.096800 4.543947 5.708486 3.932677 5.358835 5.882592 4.697532 5.954799 1.886423 0.000000 5.394818 2.654213 5.987371 3.182509 4.982774 4.078852 4.532756 6.370809 5.235912 4.882029 2.154648 1.103624 4.565205 4.698839 6.482205 6.835222 7.101400 4.803512 5.584323 0.000000 5.662835 2.660658 6.835883 3.181529 4.825445 4.089185 5.065049 5.999702 5.852762 5.622769 2.157906 1.103771 4.310347 4.333944 5.824885 6.623558 6.727702 5.430490 6.526719 1.777073 0.000000 6.488877 3.338683 7.165364 2.633005 5.753639 4.603536 5.239452 6.907818 6.293254 5.352941 2.147196 1.099142 4.667626 5.556361 6.774988 7.294785 7.784911 4.902173 6.182313 1.803219 1.801687 0.000000 1.3941812 0.6430335 0.5507919 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 137 137 137 137 138 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4045 LenP2D= 14176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.78D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -610.684839467662 -610.581065880619 0.103773587044 -610.854982201775 -0.273916321157 -610.896983683041 -0.042001481265 -610.975217012526 -0.078233329485 -610.979855470502 -0.004638457976 -610.980279550146 -0.000424079644 -610.980422168435 -0.000142618289 -610.980432032998 -0.000009864563 -610.980485113262 -0.000053080264 -610.980485030021 0.000000083242 -610.980485378188 -0.000000348168 -610.980485462718 -0.000000084530 -610.980485493762 -0.000000031043 -610.980485495047 -0.000000001285 -610.980485495132 -0.000000000085 -610.980485495164 -0.000000000032 -610.980485495160 0.000000000004 -610.980485495 18 6.089813035768e+02 -2.875950673662e+03 9.331358429380e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76022292e+00 -4.09236841e-01 2.21455543e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001784282 -0.007617703 -0.006833362 0.006646700 -0.002266861 -0.021450595 -0.060930700 0.040822472 -0.006974837 0.003036166 0.019941906 0.066094789 0.003196956 -0.005408861 0.000554479 0.001069475 -0.006325061 0.000372130 -0.002534630 -0.022602750 -0.008618044 -0.002759567 -0.013063640 -0.000907902 0.039400089 -0.020757179 0.007023979 0.001422056 0.025328300 0.018255899 0.000084721 -0.014952240 -0.048765958 0.018973631 0.010830531 -0.008320765 -0.003341836 -0.000546771 -0.003277093 0.002543116 -0.000288841 0.010245794 0.005827750 -0.001179150 0.001049871 -0.001141627 0.003688219 0.004076702 0.000477903 -0.000460182 -0.002447372 0.003517805 -0.002865157 0.001251600 -0.008289351 0.001548425 -0.004235746 -0.002789768 -0.000747511 0.000626409 -0.001402881 -0.002432509 0.000714557 -0.001221728 -0.000645434 0.001565464 0.066094789 0.016592554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.994789362658 -610.994828283678 -0.000038921020 -610.994828158724 0.000000124954 -610.994828487405 -0.000000328681 -610.994828526961 -0.000000039556 -610.994828543988 -0.000000017027 -610.994828545716 -0.000000001728 -610.994828545763 -0.000000000047 -610.994828545754 0.000000000009 -610.994828546 9 6.082465254499e+02 -2.856168743287e+03 9.237377318802e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823821 -18.808856 -18.779382 -18.764613 -10.048847 -10.032877 -9.991781 -9.984295 -9.948196 -9.934675 -9.921612 -9.911700 -1.025817 -1.008220 -0.950537 -0.941912 -0.770441 -0.726537 -0.702220 -0.653918 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22.305752 22.354412 22.485841 22.509396 22.594554 22.601669 22.610024 22.668293 41.493144 41.500947 41.513757 41.544724 29.115560 29.115700 29.117034 29.117003 15.958191 15.956319 15.957583 15.958767 15.954035 15.955002 15.954763 15.956094 2.453551 2.471810 2.747766 2.792489 1.732230 1.617805 1.530716 1.563777 1.686959 1.660044 1.691696 1.653356 1.359908 1.418982 1.596169 1.638492 1.424677 1.510213 1.678437 1.713962 1.280293 1.401581 1.454364 1.524140 1.604346 1.501135 2.108145 2.151170 2.266396 1.628867 2.346387 2.409338 2.388013 1.723931 2.256446 2.287764 2.271409 1.921027 1.445564 1.566489 1.298052 1.339483 1.653071 1.134535 1.604835 1.264304 1.329230 1.298230 1.948463 1.133841 1.481808 1.261842 1.354586 1.981454 1.244805 1.503982 1.303452 2.040139 1.227847 1.475977 1.579140 1.533904 1.540237 1.551648 1.899466 1.942585 2.020165 2.520063 2.178226 1.594462 2.289897 2.479980 1.630348 1.857651 1.954569 2.694727 1.973676 2.702804 2.002475 2.650181 2.008155 2.163290 2.700662 2.477358 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22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82382 -18.80886 -18.77938 -18.76461 -10.04885 -10.03288 -9.99178 -9.98430 -9.94820 -9.93467 -9.92161 -9.91170 -1.02582 -1.00822 -0.95054 -0.94191 -0.77044 -0.72654 -0.70222 -0.65392 -0.60588 -0.56642 -0.53633 -0.50443 -0.46253 -0.45573 -0.44817 -0.42714 -0.42049 -0.40923 -0.39891 -0.38365 -0.37849 -0.37297 -0.36522 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5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13248 0.85918 0.95902 0.90103 1.11132 1.08218 1.19855 0.30556 0.27069 0.39934 1.13246 0.85921 0.95497 0.90443 1.04953 1.17442 1.17830 0.24851 0.38052 0.37646 1.13255 0.85912 0.98071 0.84959 1.06192 1.15799 1.15105 0.25678 0.36629 0.39113 1.13253 0.85916 0.97533 0.86278 1.22809 1.09642 1.05229 0.42691 0.39899 0.22003 1.17448 0.81400 0.74744 0.59657 0.77172 0.87088 0.89496 0.07398 0.02719 0.13226 1.17442 0.81395 0.74223 0.64718 0.80294 0.87195 0.88841 0.03062 0.05778 0.16697 1.17440 0.81405 0.76063 0.35413 0.85260 0.87862 0.86488 -0.10777 0.02770 0.02329 1.17422 0.81435 0.72703 0.68444 0.92642 0.88433 0.91131 0.20917 0.16029 0.19573 1.17462 0.81394 0.80431 0.23768 0.86257 0.78196 0.80654 0.08741 0.12320 0.17980 1.17447 0.81410 0.75921 0.68589 0.91950 0.84177 0.83320 0.26632 0.16375 0.19313 1.17471 0.81403 0.81599 0.22181 0.80582 0.74281 0.87041 0.07550 0.12347 0.04718 1.17416 0.81433 0.72705 0.71867 0.90123 0.93210 0.91497 0.17911 0.20215 0.18611 0.50849 0.20439 0.51266 0.22299 0.50708 0.27219 0.50819 0.26283 0.50726 0.24022 0.50710 0.22547 0.50663 0.23728 0.50192 0.24180 0.50236 0.24722 0.50480 0.24658 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C C C H H H H H H H H H H -0.219340 -0.258808 -0.207121 -0.252549 -0.103477 -0.196443 0.357466 -0.687305 0.127978 -0.651337 0.308268 -0.749886 0.287126 0.264348 0.220732 0.228983 0.252521 0.267433 0.256092 0.256275 0.250423 0.248622 0.00000 1.55577244e+00 -6.15136259e-01 4.63521313e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9544 -1.5635 1.1782 4.4125 -79.2736 -63.0906 -73.4943 2.6978 -12.8867 -1.6084 -7.3208 8.8622 -1.5415 2.6978 -12.8867 -1.6084 69.3527 -21.0453 -24.5281 3.8695 -6.9995 -8.3473 -2.8236 -4.0722 -6.2227 -12.2528 -1634.0643 -814.7959 -394.1048 -111.0417 -126.3895 -163.4718 -36.2418 -52.9925 -47.4351 -393.8616 -359.8826 -198.4400 -26.9343 -32.5216 -75.9241 0 -610.9948285 7.123E-9 5.788E-5 -5.4428127,6.5888546,-1.1460418,2.0057453,-9.5809589,-1.1957989 C01 [X(C8H10O4)] 1.5557724 -0.6151363 0.4635213 @ 0.000051665 -0.000076372 -0.000003719 -0.000193964 -0.000155587 0.000054620 0.000031688 -0.000044895 -0.000025845 -0.000053099 0.000047575 -0.000095392 -0.000080113 0.000028480 -0.000073710 0.000086789 0.000091476 -0.000082159 0.000018996 -0.000011951 -0.000031190 -0.000005867 -0.000006567 0.000035402 -0.000017682 0.000093613 0.000099269 -0.000004109 0.000071219 -0.000038309 0.000184843 0.000032594 0.000140160 0.000020420 -0.000027553 0.000003487 -0.000013903 -0.000012684 0.000023653 0.000031896 -0.000021178 -0.000002273 -0.000001656 -0.000001380 -0.000008785 0.000025950 -0.000005825 0.000002269 -0.000000339 0.000019466 -0.000003261 -0.000016217 -0.000021962 -0.000005114 -0.000013364 -0.000034590 0.000000371 0.000000106 0.000032455 0.000020902 -0.000049125 0.000012704 -0.000017381 -0.000002912 -0.000009038 0.000007005 160.08319999999998 AuxInfo=1/0/N:10,8,12,7,5,11,6,9,4,3,1,2/CRV:1.3,4.3,6.3,8.3,9.1,10.1/rA:22OOO1O1CCC3CC3C3C3CHHHHHHHHHH/rB:;;;s1;s2s5;s6;s5;s1s3s7;s7;s2s4;s11;s6;s5;s8;s8;s8;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000188138 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:10,8,12,7,5,11,6,9,4,3,1,2/CRV:1.3,4.3,6.3,8.3,9.1,10.1/rA:22OOO1O1CCC3CC3C3C3CHHHHHHHHHH/rB:;;;s1;s2s5;s6;s5;s1s3s7;s7;s2s4;s11;s6;s5;s8;s8;s8;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6679.inp" -scrdir="/scratch/" chk=000188138-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000188138 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000064 0.133335 0.036807 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.284276e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 713.1896367345 140 328 140 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:10,8,12,7,5,11,6,9,4,3,1,2/CRV:1.3,4.3,6.3,8.3,9.1,10.1/rA:22OOO1O1CCC3CC3C3C3CHHHHHHHHHH/rB:;;;s1;s2s5;s6;s5;s1s3s7;s7;s2s4;s11;s6;s5;s8;s8;s8;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.210761 0.000000 2.333400 4.387683 0.000000 5.076333 2.333673 5.685722 0.000000 1.505433 2.441554 3.581111 4.223783 0.000000 2.428553 1.504766 3.656705 2.756086 1.547687 0.000000 2.364546 2.486931 2.483525 3.321920 2.408948 1.512822 0.000000 2.468366 3.742823 4.392299 5.079498 1.530961 2.578827 3.337956 0.000000 1.417179 3.292185 1.242616 4.705384 2.397287 2.444623 1.502174 3.331812 0.000000 3.653167 3.336647 3.042734 3.285244 3.722639 2.582546 1.355408 4.476631 2.515946 0.000000 4.528778 1.405124 5.361936 1.251551 3.725848 2.466415 3.226722 4.846681 4.354546 3.574433 0.000000 5.503122 2.393984 6.332321 2.474047 4.802263 3.790283 4.508507 6.039585 5.424667 4.854809 1.511118 0.000000 3.350345 2.122399 4.525602 2.451461 2.234471 1.101919 2.199471 2.691733 3.346031 2.877484 2.586566 4.031121 0.000000 2.092592 2.418353 4.295595 4.496701 1.101571 2.192828 3.255740 2.195934 3.178633 4.567674 3.750048 4.535954 2.860528 0.000000 3.434920 3.898388 5.394205 4.983166 2.177026 2.910393 3.982980 1.105362 4.264523 5.028889 4.822494 5.980535 2.675288 2.528615 0.000000 2.776926 4.197729 4.170015 5.172901 2.188875 2.790586 3.148759 1.104719 3.228659 4.066582 5.167187 6.504877 2.748965 3.114772 1.794737 0.000000 2.665252 4.557005 4.666351 6.112688 2.170706 3.520062 4.146389 1.102432 3.771460 5.340261 5.769104 6.854587 3.770509 2.552076 1.791321 1.787671 0.000000 4.500366 3.462642 4.133030 2.648507 4.258657 2.876439 2.141121 4.928839 3.516247 1.094565 3.288126 4.599603 2.816491 5.039365 5.269835 4.522913 5.905580 0.000000 4.086483 4.276107 2.791318 4.285702 4.489163 3.553347 2.124407 5.206068 2.740537 1.096800 4.543947 5.708486 3.932677 5.358835 5.882593 4.697532 5.954799 1.886423 0.000000 5.394818 2.654212 5.987371 3.182509 4.982774 4.078851 4.532756 6.370809 5.235912 4.882028 2.154648 1.103624 4.565205 4.698839 6.482205 6.835221 7.101400 4.803512 5.584323 0.000000 5.662836 2.660658 6.835883 3.181529 4.825445 4.089186 5.065049 5.999703 5.852762 5.622769 2.157907 1.103771 4.310348 4.333945 5.824885 6.623558 6.727702 5.430491 6.526720 1.777073 0.000000 6.488877 3.338683 7.165364 2.633005 5.753639 4.603536 5.239453 6.907820 6.293254 5.352942 2.147197 1.099142 4.667628 5.556362 6.774989 7.294786 7.784911 4.902173 6.182314 1.803219 1.801687 0.000000 C8H10O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:10,8,12,7,5,11,6,9,4,3,1,2/CRV:1.3,4.3,6.3,8.3,9.1,10.1/rA:22OOO1O1CCC3CC3C3C3CHHHHHHHHHH/rB:;;;s1;s2s5;s6;s5;s1s3s7;s7;s2s4;s11;s6;s5;s8;s8;s8;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3941812 0.6430334 0.5507919 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4045 LenP2D= 14176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.78D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -610.698248261561 -610.769755931750 -0.071507670189 -610.798027453016 -0.028271521266 -610.470204448425 0.327823004591 -610.977862018127 -0.507657569702 -610.991721292776 -0.013859274649 -610.994450121745 -0.002728828969 -610.994797123125 -0.000347001380 -610.994821035932 -0.000023912807 -610.994832291187 -0.000011255255 -610.994837415338 -0.000005124151 -610.994837751488 -0.000000336150 -610.994837736538 0.000000014949 -610.994837867978 -0.000000131439 -610.994837895910 -0.000000027933 -610.994837897200 -0.000000001290 -610.994837897217 -0.000000000017 -610.994837897246 -0.000000000029 -610.994837897246 0.000000000000 -610.994837897 19 6.082465462795e+02 -2.856169051463e+03 9.237380305514e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.20D-15 1.45D-09 XBig12= 1.58D+02 7.08D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 8.53D+01 1.71D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 2.98D-01 7.44D-02. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 1.08D-04 1.02D-03. 44 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 1.67D-08 1.32D-05. 3 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 1.80D-12 1.34D-07. 1 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 4.33D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 312 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.512 -0.557 102.264 -5.159 -8.076 80.736 158.127 -2.143 189.365 -32.009 -32.516 158.945 (Enter /mnt/data/applications/G09/g09/l716.exe) PT764S 2017-10-26T02:22:33.000+02:00 -18.82380 -18.80886 -18.77938 -18.76461 -10.04883 -10.03288 -9.99178 -9.98430 -9.94818 -9.93467 -9.92161 -9.91170 -1.02581 -1.00822 -0.95053 -0.94191 -0.77044 -0.72653 -0.70222 -0.65392 -0.60588 -0.56642 -0.53633 -0.50443 -0.46253 -0.45574 -0.44817 -0.42714 -0.42049 -0.40923 -0.39890 -0.38365 -0.37848 -0.37297 -0.36521 -0.36009 -0.34633 -0.33717 -0.33404 -0.30842 -0.27993 -0.26895 -0.25670 -0.24482 -0.23176 -0.10643 -0.06407 -0.00830 0.03855 0.06373 0.07677 0.08875 0.09816 0.10661 0.11570 0.12323 0.12576 0.14041 0.14565 0.15061 0.15519 0.16263 0.17188 0.18067 0.18547 0.20840 0.21946 0.23184 0.23418 0.24370 0.25336 0.25627 0.26724 0.27549 0.28779 0.30149 0.31592 0.33689 0.35445 0.35769 0.36426 0.37659 0.39494 0.40472 0.42762 0.44175 0.45581 0.46956 0.47826 0.48180 0.52709 0.54449 0.56743 0.58063 0.62566 0.64371 0.69038 0.71126 0.73781 0.76224 0.78537 0.79150 0.82276 0.83436 0.84238 0.87288 0.89331 0.92031 0.93153 0.95312 0.97825 0.99880 1.04055 1.05863 1.07930 1.08461 1.08579 1.12452 1.15046 1.19242 1.22370 1.24682 1.29091 1.31623 1.62945 1.66690 1.70803 1.74228 22.30576 22.35442 22.48584 22.50940 22.59455 22.60167 22.61002 22.66831 41.49316 41.50095 41.51376 41.54472 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C C C H H H H H H H H H H -0.219286 -0.258876 -0.207134 -0.252646 -0.103698 -0.196540 0.357459 -0.687234 0.128057 -0.651406 0.308552 -0.749811 0.287209 0.264336 0.220745 0.228989 0.252536 0.267373 0.256091 0.256252 0.250412 0.248617 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.219286 -0.258876 -0.207134 -0.252646 0.160639 0.090670 0.357459 0.015037 0.128057 -0.127942 0.308552 0.005470 0.00000 -1.25328206e+00 1.07061309e+00 5.44006039e-01 1.04512289e+02 -5.57284193e-01 1.02263853e+02 -5.15927392e+00 -8.07641484e+00 8.07361564e+01 -7.6096 -0.0003 0.0007 0.0009 3.7213 11.6622 17.5224 44.2783 70.6834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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